DrugGen

Introduction

We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters

Section 2: PoseBusters Filter Waterfall

The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search

id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
5971 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1CCCC1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5972 Cc1nc2cc(-c3cc(F)cc(N(C)c4ccc(S(=O)(=O)c5ccc(O)c(O)c5)cc4)c3)ccc2[nH]1 AlphaDrug 5MGL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5973 COc1ccc([SH](=O)(Nc2cc(F)c(-c3ccccc3)o2)c2ccc(F)cc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5974 CN(c1ccccc1)[SH](=O)(c1ccc(CCC2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5975 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnc2)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5976 Cc1ccc([SH](=O)(Nc2ccc(Cl)c(Cl)n2)c2ccc(C3CCCCC3)cc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5977 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnn2)cc1)c1cccc2c3cccc1CCCCC2CO3 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5978 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1c(F)cccc1F AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5979 CN(c1ccccc1)[SH](=O)(c1ccc(OCC2CCCCC2)cc1)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5980 CN(c1ccccc1)[SH](=O)(c1ccc(F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5981 COc1ccc([SH](=O)(Nc2ccc(C(=O)O)cc2)c2ccc(C)c(NC(=O)NC(C)(C)C)c2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5982 COc1ccc([SH](=O)(Nc2ccc(N3CCCCC3)cc2)c2ccc(C3=CCCCC3)cc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5983 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnn2)cc1)c1ccc2ccccc2c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5984 CN(c1ccccc1)[SH](=O)(c1ccc(-c2ccccc2)cc1)c1cccc(NC(N)=O)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
5985 CN(C(=O)CCc1cccc(C(=O)O)c1)c1ccc(-n2c(C(F)(F)F)cnc2-c2ccc(F)cc2)cc1 AlphaDrug 5MGL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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